3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid

C15H20ClN3O4 — CID 122077547

IUPAC3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCCCNC(=O)c1ccc(NC(=O)N(C)CCC(=O)O)cc1Cl
InChIInChI=1S/C15H20ClN3O4/c1-3-7-17-14(22)11-5-4-10(9-12(11)16)18-15(23)19(2)8-6-13(20)21/h4-5,9H,3,6-8H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)
InChIKeyADTMBLVNENELQD-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.42
Rot. Bonds7

About 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid

3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122077547) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid
PubChem CID122077547
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCCCNC(=O)c1ccc(NC(=O)N(C)CCC(=O)O)cc1Cl
InChIInChI=1S/C15H20ClN3O4/c1-3-7-17-14(22)11-5-4-10(9-12(11)16)18-15(23)19(2)8-6-13(20)21/h4-5,9H,3,6-8H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)
InChIKeyADTMBLVNENELQD-UHFFFAOYSA-N
XLogP2.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]carbamoyl]amino]-N-propylbenzamide
CID 118778111
3-[[4-chloro-3-[ethyl(propan-2-yl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
CID 122091945
2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429324
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-2-chloro-N-propylbenzamide;hydrochloride
CID 119747993
3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid
CID 119362546
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
N-[3-chloro-4-(propylcarbamoyl)phenyl]-3,4-diethoxybenzamide
CID 60576494
4-[(4-amino-3-methoxybutanoyl)amino]-2-chloro-N-propylbenzamide
CID 120590141
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122077929
2-chloro-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-propylbenzamide
CID 110006570
2-chloro-4-(dimethylcarbamoylamino)-N-(2-thiophen-2-ylethyl)benzamide
CID 71912796

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid (CID 122077547) is 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid is CCCNC(=O)c1ccc(NC(=O)N(C)CCC(=O)O)cc1Cl.
What is the InChIKey of 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is ADTMBLVNENELQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-3-7-17-14(22)11-5-4-10(9-12(11)16)18-15(23)19(2)8-6-13(20)21/h4-5,9H,3,6-8H2,1-2H3,(H,17,22)(H,18,23)(H,20,21).
What are the key properties of 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid?
3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 341.80 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122077547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).